4MZU

Crystal structure of FdtD, a bifunctional ketoisomerase/N-acetyltransferase from Shewanella denitrificans

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 19-BM
Synchrotron site	APS
Beamline	19-BM
Temperature [K]	100
Detector technology	CCD
Collection date	2012-12-12
Detector	ADSC QUANTUM 210r
Wavelength(s)	0.9794
Spacegroup name	P 1
Unit cell lengths	85.314, 109.443, 127.847
Unit cell angles	79.23, 79.98, 84.89

Refinement procedure

Resolution	30.000 - 2.200
R-factor	0.20751
Rwork	0.204
R-free	0.26985
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	model from SAD experiment
RMSD bond length	0.013
RMSD bond angle	2.230
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	SOLVE
Refinement software	REFMAC (5.5.0109)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	2.280
High resolution limit [Å]	2.200	2.200
Rmerge	0.071	0.223
Number of reflections	205772
<I/σ(I)>	27	4.7
Completeness [%]	91.1	87
Redundancy	3	2.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	293	100 mM HEPPS, 7-12% PEG-8000, 100 mM MgCl2, 10 mM dTDP, 10 mM CoA, VAPOR DIFFUSION, HANGING DROP, temperature 293K